6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C15H16N4O2S — CID 7217442

IUPAC6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn12
InChIInChI=1S/C15H16N4O2S/c1-4-22-15-17-16-14-8-6-11(18-19(14)15)10-5-7-12(20-2)13(9-10)21-3/h5-9H,4H2,1-3H3
InChIKeyXBGSFWAJQJOGEW-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.92
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7217442) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7217442
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn12
InChIInChI=1S/C15H16N4O2S/c1-4-22-15-17-16-14-8-6-11(18-19(14)15)10-5-7-12(20-2)13(9-10)21-3/h5-9H,4H2,1-3H3
InChIKeyXBGSFWAJQJOGEW-UHFFFAOYSA-N
XLogP2.92
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7217442) is 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn12.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XBGSFWAJQJOGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-4-22-15-17-16-14-8-6-11(18-19(14)15)10-5-7-12(20-2)13(9-10)21-3/h5-9H,4H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 316.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7217442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).